1-(4-bromoindazol-1-yl)ethanone;4-bromo-1H-isoindole;3-bromo-2-methylaniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole

C38H39BBr3N5O3 — CID 159525723

IUPAC1-(4-bromoindazol-1-yl)ethanone;4-bromo-1H-isoindole;3-bromo-2-methylaniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole
SMILESBrc1cccc2c1C=NC2.CC(=O)n1ncc2c(Br)cccc21.CC1(C)OB(c2cccc3c2C=NC3)OC1(C)C.Cc1c(N)cccc1Br
InChIInChI=1S/C14H18BNO2.C9H7BrN2O.C8H6BrN.C7H8BrN/c1-13(2)14(3,4)18-15(17-13)12-7-5-6-10-8-16-9-11(10)12;1-6(13)12-9-4-2-3-8(10)7(9)5-11-12;9-8-3-1-2-6-4-10-5-7(6)8;1-5-6(8)3-2-4-7(5)9/h5-7,9H,8H2,1-4H3;2-5H,1H3;1-3,5H,4H2;2-4H,9H2,1H3
InChIKeyMCIYKDIOJDVKTO-UHFFFAOYSA-N
MW864.29 g/mol
LogP9.10
Rot. Bonds1

About 1-(4-bromoindazol-1-yl)ethanone;4-bromo-1H-isoindole;3-bromo-2-methylaniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole

1-(4-bromoindazol-1-yl)ethanone;4-bromo-1H-isoindole;3-bromo-2-methylaniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole (PubChem CID 159525723) has the molecular formula C38H39BBr3N5O3 and a molecular weight of 864.29 g/mol. Its IUPAC name is 1-(4-bromoindazol-1-yl)ethanone;4-bromo-1H-isoindole;3-bromo-2-methylaniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole.

Molecular Properties

Compound Name1-(4-bromoindazol-1-yl)ethanone;4-bromo-1H-isoindole;3-bromo-2-methylaniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole
PubChem CID159525723
Molecular FormulaC38H39BBr3N5O3
Molecular Weight864.29 g/mol
Exact Mass861.07
IUPAC Name1-(4-bromoindazol-1-yl)ethanone;4-bromo-1H-isoindole;3-bromo-2-methylaniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole
SMILESBrc1cccc2c1C=NC2.CC(=O)n1ncc2c(Br)cccc21.CC1(C)OB(c2cccc3c2C=NC3)OC1(C)C.Cc1c(N)cccc1Br
InChIInChI=1S/C14H18BNO2.C9H7BrN2O.C8H6BrN.C7H8BrN/c1-13(2)14(3,4)18-15(17-13)12-7-5-6-10-8-16-9-11(10)12;1-6(13)12-9-4-2-3-8(10)7(9)5-11-12;9-8-3-1-2-6-4-10-5-7(6)8;1-5-6(8)3-2-4-7(5)9/h5-7,9H,8H2,1-4H3;2-5H,1H3;1-3,5H,4H2;2-4H,9H2,1H3
InChIKeyMCIYKDIOJDVKTO-UHFFFAOYSA-N
XLogP9.10
TPSA104.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.29
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-(4-bromoindazol-1-yl)ethanone;4-bromo-1H-isoindole;3-bromo-2-methylaniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole with MolForge

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Related Compounds

CID 157132507
CID 157132507
4-bromo-1H-indazole;1-(4-bromoindazol-1-yl)ethanone;3-bromo-2-methylaniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 157640966
6-bromo-1,3-dimethylindazole;6-bromo-3-methyl-1H-isoindole;1,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 157925695
6-bromo-1H-isoindole;6-bromo-1-propan-2-ylindazole;1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 158264218
CID 158425729
CID 158425729
3-bromo-2-methylaniline;1H-indazol-4-amine;methane;1-(4-nitroindazol-1-yl)ethanone;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 161235941
CID 162157439
CID 162157439

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromoindazol-1-yl)ethanone;4-bromo-1H-isoindole;3-bromo-2-methylaniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole?
The IUPAC name of 1-(4-bromoindazol-1-yl)ethanone;4-bromo-1H-isoindole;3-bromo-2-methylaniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole (CID 159525723) is 1-(4-bromoindazol-1-yl)ethanone;4-bromo-1H-isoindole;3-bromo-2-methylaniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole.
What is the SMILES notation for 1-(4-bromoindazol-1-yl)ethanone;4-bromo-1H-isoindole;3-bromo-2-methylaniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole?
The canonical SMILES for 1-(4-bromoindazol-1-yl)ethanone;4-bromo-1H-isoindole;3-bromo-2-methylaniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole is Brc1cccc2c1C=NC2.CC(=O)n1ncc2c(Br)cccc21.CC1(C)OB(c2cccc3c2C=NC3)OC1(C)C.Cc1c(N)cccc1Br.
What is the InChIKey of 1-(4-bromoindazol-1-yl)ethanone;4-bromo-1H-isoindole;3-bromo-2-methylaniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole?
The InChIKey is MCIYKDIOJDVKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BNO2.C9H7BrN2O.C8H6BrN.C7H8BrN/c1-13(2)14(3,4)18-15(17-13)12-7-5-6-10-8-16-9-11(10)12;1-6(13)12-9-4-2-3-8(10)7(9)5-11-12;9-8-3-1-2-6-4-10-5-7(6)8;1-5-6(8)3-2-4-7(5)9/h5-7,9H,8H2,1-4H3;2-5H,1H3;1-3,5H,4H2;2-4H,9H2,1H3.
What are the key properties of 1-(4-bromoindazol-1-yl)ethanone;4-bromo-1H-isoindole;3-bromo-2-methylaniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole?
1-(4-bromoindazol-1-yl)ethanone;4-bromo-1H-isoindole;3-bromo-2-methylaniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole has a molecular weight of 864.29 g/mol, XLogP of 9.10, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromoindazol-1-yl)ethanone;4-bromo-1H-isoindole;3-bromo-2-methylaniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole is sourced from PubChem (CID 159525723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).